3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide

C13H13N3O4 — CID 103722417

IUPAC3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide
SMILESCn1ccc(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)c1
InChIInChI=1S/C13H13N3O4/c1-15-5-4-9(8-15)7-14-13(18)10-2-3-11(16(19)20)12(17)6-10/h2-6,8,17H,7H2,1H3,(H,14,18)
InChIKeyOZYFBIAWZAKODU-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.57
Rot. Bonds4

About 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide

3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide (PubChem CID 103722417) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide
PubChem CID103722417
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide
SMILESCn1ccc(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)c1
InChIInChI=1S/C13H13N3O4/c1-15-5-4-9(8-15)7-14-13(18)10-2-3-11(16(19)20)12(17)6-10/h2-6,8,17H,7H2,1H3,(H,14,18)
InChIKeyOZYFBIAWZAKODU-UHFFFAOYSA-N
XLogP1.57
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzamide
CID 106547494
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103722004
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
CID 103846983
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide
CID 122136614
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide (CID 103722417) is 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide is Cn1ccc(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)c1.
What is the InChIKey of 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is OZYFBIAWZAKODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-15-5-4-9(8-15)7-14-13(18)10-2-3-11(16(19)20)12(17)6-10/h2-6,8,17H,7H2,1H3,(H,14,18).
What are the key properties of 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide?
3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 275.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 103722417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).